Book Description

Density Functional simulations of solution phase Nuclear MagneticResonance properties are still a challenge and there are manyunknown questions, e.g. hydrogen--bonding influences, thermalmotion--vibration--rotation effects, the first and second solvationshell configuration etc. Another important property is the ElectricField Gradient in Nuclear Quadrupole Resonance and solid state NMR. My research topics focused on these research fields. Initially wehave successfully set up static explicit solvent models forRuthenium complexes in different solvents. The chemical shifts werereproduced well compared to the experiment. Further, we haveperformed benchmark calculations for Pt chemical shifts in differentPlatinum complexes and applied the Natural Bond Orbitaltwo--component relativistic analysis to gain a deep insight intoelectronic structures and density influences on chemical shieldingof Platinum. In the third project, ab initio Molecular Dynamics (MD)has been applied to model two different solvents and to calculateHg--C spin--spin coupling constants for \hgcntwo\ and \hgmecl. Theaveraged couplings from the Molecular Dynamics were verysatisfactory compared to the experimental coupling. A NBO/NLMOanalysis also has been performed to explore the solvent effects. Another project has been concerned with Natural Bond Orbitalanalysis of the Electric Field Gradient. We have successfullydeveloped a scalar relativistic methodology for the analysis andapplied it to different atoms including the transition metalRuthenium.